Accuracy

RuCl4N2 (MAWFAR)   5082 RuCl4N2 (MAWFAR)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  5072 Ru(CO)3Cl2O (ZUHBEJ) (Geo)C7H8O4Cl2Ru
  5073 Ru(CO)3Cl2O (ZUHBEJ)C7H8O4Cl2Ru
  5074 Ruthenium(III) trichloride (Geo)Cl3Ru
  5075 Ruthenium(III) trichlorideCl3Ru
  5076 Ru(III)N3Cl3 (PIDMUK) (Geo)C2H8N3OCl3Ru
  5077 Ru(III)N3Cl3 (PIDMUK)C2H8N3OCl3Ru
  5078 Ru(CO)3CL3 (DEYJOG) (Geo)C3O3Cl3Ru
  5079 Ru(CO)3CL3 (DEYJOG)C3O3Cl3Ru
  5080 Ru(CO)3Cl3(-) (JEDUUI) (Geo)C3O3Cl3Ru
  5081 RuCl4N2 (MAWFAR) (Geo)C4H6N2Cl4Ru
  5082 RuCl4N2 (MAWFAR) C4H6N2Cl4Ru
  5083 Ru(III)Cl4N2(-) (JAYSOR) (Geo)C10H8N2Cl4Ru
  5084 Ru(III)Cl4N2(-) (JAYSOR)C10H8N2Cl4Ru
  5085 Ru(III)N2Cl4(-) (FUMWIT) (Geo)C6H14N4Cl4Ru
  5086 Ru(III)N2Cl4(-) (FUMWIT)C6H14N4Cl4Ru
  5087 Ru(IV)Cl6(2-) (YARREP) (Geo)Cl6Ru
  5088 Ru(IV)Cl6(2-) (YARREP)Cl6Ru
  5089 Ru(III)Cl6(3-) (YOJBUU01) (Geo)Cl6Ru
  5090 Ru(III)Cl6(3-) (YOJBUU01)Cl6Ru
  5091 Ruthenium(I) bromide (Geo)BrRu
  5092 Ruthenium(I) bromideBrRu


ΔHf: -18.8 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 UHF PM7
RuCl4N2 (MAWFAR)
 H=-18.8 HR=PW91D
 Ru     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.25849836 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.18237801 +1   78.9275418 +1    0.0000000 +0     1     2     0
  C     1.15905796 +1  172.4212459 +1 -106.2529389 +1     3     1     2
  C     1.43304866 +1  179.2179689 +1 -159.9707148 +1     4     3     2
  H     1.10796059 +1  111.9569714 +1 -110.9103169 +1     5     4     2
  H     1.10795670 +1  111.9620956 +1 -120.1501264 +1     5     4     6
  H     1.10840230 +1  111.8713817 +1 -119.9301855 +1     5     4     7
  C     3.33988021 +1  101.3340175 +1 -178.9307046 +1     1     2     3
  C     1.43291948 +1  179.5546014 +1  -96.1510614 +1     9     1     2
  H     1.10754062 +1  112.1665730 +1  -27.5856342 +1    10     9     2
  H     1.10823369 +1  111.9046954 +1 -120.2798629 +1    10     9    11
  H     1.10879108 +1  111.7552094 +1 -119.7211370 +1    10     9    12
 Cl     2.25869859 +1   91.2143455 +1   78.4434510 +1     1     2     9
 Cl     2.25920029 +1   88.4932927 +1 -179.5057326 +1     1    14     2
 Cl     2.24990509 +1   88.7261034 +1   79.2630745 +1     1     2     3
  N     1.15904804 +1    0.4626740 +1  110.9703488 +1     9     1    14